4-[3-ethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2,5-difluorobenzonitrile

C14H8F5N3O2 — CID 18686642

IUPAC4-[3-ethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2,5-difluorobenzonitrile
SMILESCCn1c(C(F)(F)F)cc(=O)n(-c2cc(F)c(C#N)cc2F)c1=O
InChIInChI=1S/C14H8F5N3O2/c1-2-21-11(14(17,18)19)5-12(23)22(13(21)24)10-4-8(15)7(6-20)3-9(10)16/h3-5H,2H2,1H3
InChIKeyCRWUXZZCHPKUAV-UHFFFAOYSA-N
MW345.23 g/mol
LogP2.19
Rot. Bonds2

About 4-[3-ethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2,5-difluorobenzonitrile

4-[3-ethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2,5-difluorobenzonitrile (PubChem CID 18686642) has the molecular formula C14H8F5N3O2 and a molecular weight of 345.23 g/mol. Its IUPAC name is 4-[3-ethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2,5-difluorobenzonitrile.

Molecular Properties

Compound Name4-[3-ethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2,5-difluorobenzonitrile
PubChem CID18686642
Molecular FormulaC14H8F5N3O2
Molecular Weight345.23 g/mol
Exact Mass345.05
IUPAC Name4-[3-ethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2,5-difluorobenzonitrile
SMILESCCn1c(C(F)(F)F)cc(=O)n(-c2cc(F)c(C#N)cc2F)c1=O
InChIInChI=1S/C14H8F5N3O2/c1-2-21-11(14(17,18)19)5-12(23)22(13(21)24)10-4-8(15)7(6-20)3-9(10)16/h3-5H,2H2,1H3
InChIKeyCRWUXZZCHPKUAV-UHFFFAOYSA-N
XLogP2.19
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.23
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

CID 3063672
CID 3063672
CID 19025381
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CID 25992766
CID 25992766
CID 45266941
CID 45266941
CID 45267847
CID 45267847
CID 45268724
CID 45268724
CID 45271249
CID 45271249
CID 45272947
CID 45272947
CID 54535626
CID 54535626
CID 2823216
CID 2823216
CID 53621808
CID 53621808
CID 6428826
CID 6428826

Frequently Asked Questions

What is the IUPAC name of 4-[3-ethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2,5-difluorobenzonitrile?
The IUPAC name of 4-[3-ethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2,5-difluorobenzonitrile (CID 18686642) is 4-[3-ethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2,5-difluorobenzonitrile.
What is the SMILES notation for 4-[3-ethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2,5-difluorobenzonitrile?
The canonical SMILES for 4-[3-ethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2,5-difluorobenzonitrile is CCn1c(C(F)(F)F)cc(=O)n(-c2cc(F)c(C#N)cc2F)c1=O.
What is the InChIKey of 4-[3-ethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2,5-difluorobenzonitrile?
The InChIKey is CRWUXZZCHPKUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F5N3O2/c1-2-21-11(14(17,18)19)5-12(23)22(13(21)24)10-4-8(15)7(6-20)3-9(10)16/h3-5H,2H2,1H3.
What are the key properties of 4-[3-ethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2,5-difluorobenzonitrile?
4-[3-ethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2,5-difluorobenzonitrile has a molecular weight of 345.23 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-ethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2,5-difluorobenzonitrile is sourced from PubChem (CID 18686642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).